MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

ASINEX-ZINC04967424

MMsINC code: MMs00416264

Type: Ionized
Formula: C₂₃H₃₀NO₂+

SMILES:

O(CCC[NH+]1C2CC(O)(CC1CC2)c1ccc(cc1)C)c1ccccc1

InChI:

InChI=1/C23H29NO2/c1-18-8-10-19(11-9-18)23(25)16-20-12-13-21(17-23)24(20)14-5-15-26-22-6-3-2-4-7-22/h2-4,6-11,20-21,25H,5,12-17H2,1H3/p+1/t20-,21+,23-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4844 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 352.498 g/mol	logS: -4.65457	SlogP: 3.17292	Reactive groups: 0

Topological Properties
Globularity: 0.0551079	Sterimol/B1: 2.51181	Sterimol/B2: 4.05867	Sterimol/B3: 4.07082
Sterimol/B4: 5.93684	Sterimol/L: 21.279

Surface and Volume Properties
Accessible surface: 652.317	Positive charged surface: 447.141	Negative charged surface: 205.176	Volume: 375.75
Hydrophobic surface: 603.899	Hydrophilic surface: 48.418

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00416263
ASINEX-ZINC04967424